3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione

C₅₈H₃₆N₂O₂ — CID 156568728

About 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione

3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione (PubChem CID 156568728) has the molecular formula C₅₈H₃₆N₂O₂ and a molecular weight of 792.94 g/mol. Its IUPAC name is 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione
• PubChem CID: 156568728
• Molecular Formula: C₅₈H₃₆N₂O₂
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.28
• IUPAC Name: 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione
• SMILES: C=CC1=C(C=C)C2(c3ccccc31)c1ccccc1-c1ccc(-n3c(=O)c4ccccc4n(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3=O)cc12
• InChI: InChI=1S/C58H36N2O2/c1-3-37-38-17-5-11-23-47(38)57(46(37)4-2)48-24-12-8-20-41(48)43-32-30-36(34-52(43)57)60-55(61)45-22-10-16-28-54(45)59(56(60)62)35-29-31-44-42-21-9-15-27-51(42)58(53(44)33-35)49-25-13-6-18-39(49)40-19-7-14-26-50(40)58/h3-34H,1-2H2
• InChIKey: KEXOAJBLNKCOIB-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 44.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione?

The IUPAC name of 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione (CID 156568728) is 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione.

What is the SMILES notation for 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione?

The canonical SMILES for 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione is C=CC1=C(C=C)C2(c3ccccc31)c1ccccc1-c1ccc(-n3c(=O)c4ccccc4n(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3=O)cc12.

What is the InChIKey of 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione?

The InChIKey is KEXOAJBLNKCOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2O2/c1-3-37-38-17-5-11-23-47(38)57(46(37)4-2)48-24-12-8-20-41(48)43-32-30-36(34-52(43)57)60-55(61)45-22-10-16-28-54(45)59(56(60)62)35-29-31-44-42-21-9-15-27-51(42)58(53(44)33-35)49-25-13-6-18-39(49)40-19-7-14-26-50(40)58/h3-34H,1-2H2.

What are the key properties of 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione?

3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione has a molecular weight of 792.94 g/mol, XLogP of 11.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]-1-(9,9'-spirobi[fluorene]-2-yl)quinazoline-2,4-dione is sourced from PubChem (CID 156568728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156568728 — identifiers, structure, computed properties (public domain)

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